ChemSpider 2D Image | MFCD01030157 | C15H8N2O2

MFCD01030157

  • Molecular FormulaC15H8N2O2
  • Average mass248.236 Da
  • Monoisotopic mass248.058578 Da
  • ChemSpider ID604407

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitril [German] [ACD/IUPAC Name]
3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile [ACD/IUPAC Name]
3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)- [ACD/Index Name]
MFCD01030157
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzonitrile
3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzonitrile
3-(1,3-dioxobenzo[c]azolin-2-yl)benzenecarbonitrile
3-(1,3-dioxoisoindol-2-yl)benzonitrile
37896-23-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/05575003 [DBID]
ZINC00065928 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 461.5±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.9±29.3 °C
    Index of Refraction: 1.700
    Molar Refractivity: 67.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.26
    ACD/KOC (pH 5.5): 196.87
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 11.26
    ACD/KOC (pH 7.4): 196.87
    Polar Surface Area: 61 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 73.7±5.0 dyne/cm
    Molar Volume: 174.3±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-010  (Modified Grain method)
    Subcooled liquid VP: 4.58E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  618.6
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4373 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.735E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -7.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9364
   Biowin2 (Non-Linear Model)     :   0.9841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5682  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1110
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.11E-006 Pa (4.58E-008 mm Hg)
  Log Koa (Koawin est  ): 9.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.491 
       Octanol/air (Koa) model:  0.000419 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.0324 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3745 E-12 cm3/molecule-sec
      Half-Life =     4.504 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.3
      Log Koc:  1.626 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.497 (BCF = 3.139)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.812E+006  hours   (7.551E+004 days)
    Half-Life from Model Lake : 1.977E+007  hours   (8.238E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.13            108          1000       
   Water     32.2            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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